#------------------------------------------------------------------------------ #$Date: 2021-03-13 07:55:33 +0200 (Sat, 13 Mar 2021) $ #$Revision: 263023 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/87/2108789.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2108789 _cell_angle_alpha 90.000 _cell_angle_beta 90.063 _cell_angle_gamma 90.000 _cell_length_a 18.6310 _cell_length_b 37.4100 _cell_length_c 9.2720 _exptl_crystal_F_000 5440.00 _reflns_d_resolution_high 0.7108 _cod_data_source_file je5036Isup2.hkl _cod_data_source_block I _shelx_title ' shelxt_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1053.85 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 4 0 0 347554.41 348167.44 5850.51 o 6 0 0 4505.01 4127.92 176.02 o 8 0 0 84539.67 61988.89 1594.60 o 10 0 0 3687.02 3046.74 269.84 o 12 0 0 1087549.38 1042615.25 15970.58 o 14 0 0 2583.68 2193.54 279.75 o 16 0 0 316930.94 299177.50 5414.21 o 18 0 0 5836.87 6045.51 508.78 o 20 0 0 18481.67 20877.09 1031.82 o 22 0 0 257.37 90.94 169.94 o 24 0 0 18234.04 19058.17 1344.33 o 3 1 0 34.18 177.14 23.07 o 5 1 0 32.73 165.99 31.05 o 7 1 0 36.06 364.63 62.13 o 9 1 0 4522.92 4510.41 201.01 o 11 1 0 104.11 454.96 84.95 o 13 1 0 120.36 235.52 89.82 o 15 1 0 518.36 1730.04 220.21 o 17 1 0 1828.32 1973.96 198.39 o 19 1 0 2136.61 3195.28 280.80 o 21 1 0 1443.42 1517.43 210.02 o 23 1 0 0.07 9.73 138.44 o 25 1 0 963.81 398.31 180.96 o 4 2 0 13.87 307.32 29.99 o 6 2 0 62334.41 71789.41 696.97 o 8 2 0 2789.00 2104.13 130.70 o 10 2 0 1706.83 2483.33 157.56 o 12 2 0 18.01 77.82 71.49 o 14 2 0 6709.87 7324.32 347.23 o 16 2 0 6193.06 4006.89 279.26 o 18 2 0 9898.59 9733.14 462.53 o 20 2 0 5893.91 3592.46 295.91 o 22 2 0 5257.88 6433.62 463.38 o 24 2 0 647.91 448.43 210.26 o 3 3 0 28.60 252.68 26.84 o 5 3 0 74.98 921.52 52.96 o 7 3 0 18.39 121.87 58.44 o 9 3 0 1373.10 2318.66 147.61 o 11 3 0 1984.38 2362.81 162.35 o 13 3 0 519.93 1280.99 140.27 o 15 3 0 1592.64 1855.71 187.83 o 17 3 0 2712.91 2969.95 251.76 o 19 3 0 5521.76 4508.65 327.00 o 21 3 0 118.21 304.78 131.72 o 23 3 0 1314.42 1442.51 241.86 o 25 3 0 3982.74 3114.61 455.51 o 2 4 0 259.52 289.59 26.95 o 4 4 0 45835.87 43795.16 410.67 o 6 4 0 37.41 643.28 59.83 o 8 4 0 108743.84 104280.55 1310.45 o 10 4 0 1812.58 973.42 109.87 o 12 4 0 180791.94 174989.45 2162.18 o 14 4 0 27.02 86.16 75.15 o 16 4 0 118976.63 117354.71 1877.89 o 18 4 0 988.14 423.25 122.97 o 20 4 0 28889.43 29510.73 886.90 o 22 4 0 1009.90 920.84 197.52 o 24 4 0 15972.64 14489.36 818.92 o 1 5 0 20.53 107.73 32.67 o 3 5 0 163.32 122.52 23.60 o 5 5 0 37.16 228.74 37.47 o 7 5 0 3427.29 2765.20 142.16 o 9 5 0 102.12 393.93 92.35 o 11 5 0 71.02 88.60 66.73 o 13 5 0 168.18 495.51 95.96 o 15 5 0 2133.27 2221.77 190.02 o 17 5 0 424.15 470.95 124.48 o 19 5 0 987.24 795.20 190.04 o 21 5 0 963.62 864.89 186.08 o 23 5 0 1793.73 1094.20 212.44 o 25 5 0 17.55 485.26 227.02 o 0 6 0 18.05 70.39 27.63 o 2 6 0 305130.69 295357.19 4893.71 o 4 6 0 794.57 746.55 50.12 o 6 6 0 410571.09 411691.88 3689.01 o 8 6 0 282.31 612.00 79.89 o 10 6 0 243630.91 241406.67 2731.97 o 12 6 0 2123.23 2422.11 169.89 o 14 6 0 150843.81 145471.05 1955.59 o 16 6 0 1397.79 2088.91 190.51 o 18 6 0 105384.47 98977.54 1753.36 o 20 6 0 1181.48 892.39 164.68 o 22 6 0 42284.05 44267.23 1285.24 o 24 6 0 3840.71 4165.44 466.78 o 1 7 0 15.17 134.28 22.34 o 3 7 0 23.13 107.82 21.31 o 5 7 0 234.30 216.37 33.99 o 7 7 0 282.46 444.28 69.89 o 9 7 0 6.20 1512.65 131.82 o 11 7 0 954.15 1639.95 143.70 o 13 7 0 2778.80 2962.33 203.56 o 15 7 0 1826.06 1675.27 167.04 o 17 7 0 47.72 311.47 97.98 o 19 7 0 3377.36 3011.47 271.42 o 21 7 0 299.70 711.60 172.73 o 23 7 0 1292.56 775.63 169.29 o 25 7 0 1926.89 2442.23 405.92 o 0 8 0 81321.88 81513.97 1221.40 o 2 8 0 21.80 51.71 20.35 o 4 8 0 567469.12 561762.69 4378.78 o 6 8 0 1091.85 1442.30 87.66 o 8 8 0 117160.05 125756.79 1545.02 o 10 8 0 1203.78 865.04 104.69 o 12 8 0 173364.44 173533.80 2162.24 o 14 8 0 1067.60 2151.60 183.22 o 16 8 0 44260.22 42347.18 907.91 o 18 8 0 306.11 1107.96 158.16 o 20 8 0 103013.97 99603.64 2008.65 o 22 8 0 537.71 626.07 179.44 o 24 8 0 116.74 318.70 175.27 o 1 9 0 196.90 140.47 29.44 o 3 9 0 126.49 593.82 38.64 o 5 9 0 151.76 383.68 57.58 o 7 9 0 1215.73 958.35 77.46 o 9 9 0 414.08 941.18 108.17 o 11 9 0 2046.80 2064.73 155.75 o 13 9 0 1780.42 1837.76 163.89 o 15 9 0 1651.94 2092.71 181.87 o 17 9 0 144.62 317.65 102.74 o 19 9 0 145.38 299.26 130.00 o 21 9 0 702.17 541.70 144.87 o 23 9 0 6731.58 5491.76 437.71 o 25 9 0 3758.14 3058.22 548.06 o 0 10 0 76.01 761.15 72.39 o 2 10 0 41836.83 44006.22 485.99 o 4 10 0 105.16 93.25 29.48 o 6 10 0 4161.05 4203.30 126.79 o 8 10 0 4044.02 3881.22 172.12 o 10 10 0 18551.87 17343.87 443.59 o 12 10 0 1394.73 1127.16 129.36 o 14 10 0 19210.64 20103.23 561.90 o 16 10 0 487.85 28.46 89.61 o 18 10 0 4277.90 4000.09 297.57 o 20 10 0 555.54 549.80 140.76 o 22 10 0 5455.42 4924.01 413.51 o 24 10 0 116.41 185.82 168.87 o 1 11 0 42.74 89.55 29.36 o 3 11 0 96.39 169.24 31.31 o 5 11 0 427.52 555.27 67.47 o 7 11 0 76.31 145.43 43.32 o 9 11 0 169.30 1383.53 108.20 o 11 11 0 63.33 73.91 68.22 o 13 11 0 5912.26 4843.67 258.89 o 15 11 0 52.52 165.41 81.78 o 17 11 0 323.48 387.51 110.67 o 19 11 0 185.35 137.76 105.12 o 21 11 0 195.27 395.93 204.40 o 23 11 0 2.28 83.04 181.94 o 25 11 0 507.36 469.38 964.03 o 0 12 0 105.16 1591.24 77.66 o 2 12 0 49.29 436.88 49.95 o 4 12 0 1110592.25 985217.00 8782.92 o 6 12 0 474.36 178.62 40.47 o 8 12 0 25318.62 24216.77 429.05 o 10 12 0 268.67 102.22 53.39 o 12 12 0 181944.56 176292.05 2395.72 o 14 12 0 418.19 304.35 101.55 o 16 12 0 170071.19 166710.84 2447.88 o 18 12 0 2226.60 1267.49 180.99 o 20 12 0 758.34 1177.41 214.26 o 22 12 0 3.49 266.75 134.78 o 24 12 0 33245.05 32908.29 1310.89 o 1 13 0 1600.58 1563.52 77.80 o 3 13 0 2544.00 2227.70 86.17 o 5 13 0 798.66 890.12 60.39 o 7 13 0 472.04 420.49 57.71 o 9 13 0 172.25 129.69 48.98 o 11 13 0 581.70 221.85 82.38 o 13 13 0 1941.90 1675.01 162.85 o 15 13 0 698.73 251.29 113.07 o 17 13 0 397.37 706.49 164.12 o 19 13 0 952.52 1303.30 209.76 o 21 13 0 445.65 968.91 181.23 o 23 13 0 2167.98 2045.81 281.42 o 25 13 0 462.14 844.89 411.59 o 0 14 0 749.88 1451.20 84.44 o 2 14 0 120366.00 133677.70 2419.76 o 4 14 0 493.59 1258.28 73.79 o 6 14 0 42220.61 51808.32 689.18 o 8 14 0 1249.14 2100.21 122.79 o 10 14 0 142.56 178.93 53.11 o 12 14 0 445.60 1132.90 146.05 o 14 14 0 101760.78 90354.85 1531.27 o 16 14 0 376.81 579.54 145.80 o 18 14 0 9048.26 8724.17 444.04 o 20 14 0 350.02 245.50 114.39 o 22 14 0 5609.88 5373.64 395.97 o 24 14 0 382.18 465.61 191.79 o 1 15 0 517.93 848.45 66.36 o 3 15 0 107.69 216.51 39.51 o 5 15 0 5697.94 5428.02 162.20 o 7 15 0 0.21 66.67 36.56 o 9 15 0 4.20 238.13 60.99 o 11 15 0 3202.94 2917.54 164.13 o 13 15 0 10462.87 8813.69 384.38 o 15 15 0 2709.23 2721.73 232.09 o 17 15 0 1038.68 766.58 161.39 o 19 15 0 479.36 616.30 140.93 o 21 15 0 0.33 41.99 120.74 o 23 15 0 3384.63 4190.36 374.93 o 25 15 0 1745.25 2500.04 666.98 o 0 16 0 628744.69 651869.38 7621.95 o 2 16 0 90.78 285.58 53.24 o 4 16 0 3445.02 3888.84 137.73 o 6 16 0 931.99 834.03 84.44 o 8 16 0 204726.61 200912.05 2153.44 o 10 16 0 1023.90 681.13 99.80 o 12 16 0 34694.88 34153.31 735.60 o 14 16 0 0.04 131.97 94.22 o 16 16 0 191349.05 182937.14 2653.41 o 18 16 0 902.72 498.87 139.60 o 20 16 0 3436.60 4082.52 329.77 o 22 16 0 55.27 1188.51 195.61 o 24 16 0 119971.82 112254.60 2753.24 o 1 17 0 1.21 92.74 45.72 o 3 17 0 796.76 1627.96 102.09 o 5 17 0 221.35 589.29 59.78 o 7 17 0 1753.49 1678.76 114.57 o 9 17 0 348.56 467.92 70.54 o 11 17 0 103.07 2561.46 164.48 o 13 17 0 1412.12 1392.93 170.07 o 15 17 0 255.40 485.72 119.52 o 17 17 0 13.58 608.12 198.06 o 19 17 0 374.88 404.81 114.51 o 21 17 0 77.02 490.40 161.34 o 23 17 0 1312.28 1806.64 245.22 o 0 18 0 1096.11 1424.78 146.63 o 2 18 0 20303.70 24474.14 422.90 o 4 18 0 1923.88 1815.18 111.47 o 6 18 0 408473.56 409740.91 3957.61 o 8 18 0 1105.70 628.32 75.61 o 10 18 0 250227.86 242491.64 2597.32 o 12 18 0 206.37 489.20 115.08 o 14 18 0 20938.47 21722.42 654.53 o 16 18 0 9.13 373.31 111.76 o 18 18 0 59838.37 64385.16 1440.33 o 20 18 0 30.00 244.79 119.18 o 22 18 0 67300.32 66413.64 1540.24 o 24 18 0 845.79 1095.71 243.49 o 1 19 0 6632.21 6465.76 189.10 o 3 19 0 601.10 741.90 75.92 o 5 19 0 249.57 567.35 72.33 o 7 19 0 374.94 373.46 64.42 o 9 19 0 2395.29 2653.89 148.36 o 11 19 0 80.59 921.89 132.77 o 13 19 0 196.13 224.65 96.42 o 15 19 0 3531.48 3124.17 253.38 o 17 19 0 269.87 405.69 103.87 o 19 19 0 2285.98 2573.00 263.44 o 21 19 0 517.20 655.38 198.95 o 23 19 0 1495.28 1212.63 227.00 o 0 20 0 324.49 1409.46 155.32 o 2 20 0 82.18 122.18 52.66 o 4 20 0 351413.09 357403.47 3767.29 o 6 20 0 65.56 606.12 74.99 o 8 20 0 5717.99 5715.70 212.05 o 10 20 0 76.46 204.70 72.09 o 12 20 0 56440.73 56177.64 1012.15 o 14 20 0 2351.63 2438.65 219.58 o 16 20 0 9591.76 10299.37 471.69 o 18 20 0 103.21 130.50 108.93 o 20 20 0 23810.41 24513.41 833.49 o 22 20 0 414.14 897.21 197.76 o 24 20 0 1670.89 2487.97 476.36 o 1 21 0 2065.95 1763.78 95.11 o 3 21 0 12.86 160.49 45.38 o 5 21 0 7.11 193.06 71.05 o 7 21 0 3.10 144.76 59.00 o 9 21 0 90.76 129.95 52.66 o 11 21 0 2349.89 2244.03 219.44 o 13 21 0 0.41 94.83 90.36 o 15 21 0 2140.32 2266.17 221.13 o 17 21 0 19.17 -28.82 101.11 o 19 21 0 3204.34 2839.12 272.93 o 21 21 0 986.60 938.29 262.74 o 23 21 0 609.94 936.63 231.09 o 0 22 0 4769.88 4781.46 283.10 o 2 22 0 4683.83 6325.61 226.27 o 4 22 0 22.47 115.12 48.77 o 6 22 0 15707.71 14744.96 362.78 o 8 22 0 98.97 527.33 79.71 o 10 22 0 18351.17 18362.44 474.49 o 12 22 0 8.84 322.57 99.31 o 14 22 0 78260.73 73245.83 1268.27 o 16 22 0 4104.40 2546.42 214.58 o 18 22 0 10602.09 9858.75 551.94 o 20 22 0 4113.73 2827.92 306.01 o 22 22 0 161.41 199.20 132.82 o 1 23 0 11.91 72.89 41.74 o 3 23 0 254.16 893.65 82.69 o 5 23 0 3.00 632.55 75.59 o 7 23 0 1503.61 1839.28 129.26 o 9 23 0 7.69 1582.54 149.42 o 11 23 0 147.67 349.90 93.37 o 13 23 0 1943.76 2556.07 201.17 o 15 23 0 679.96 605.32 122.83 o 17 23 0 1905.74 2389.10 244.69 o 19 23 0 1120.25 1146.86 213.43 o 21 23 0 410.22 1588.79 255.13 o 23 23 0 691.22 633.26 213.47 o 0 24 0 1095726.25 1059678.62 13900.66 o 2 24 0 17.66 213.60 59.41 o 4 24 0 27817.01 26310.32 523.76 o 6 24 0 720.38 179.56 59.59 o 8 24 0 104611.86 106553.57 1610.10 o 10 24 0 1.02 69.81 69.30 o 12 24 0 4023.77 4847.08 273.61 o 14 24 0 305.04 198.93 84.16 o 16 24 0 11807.47 12545.99 540.54 o 18 24 0 1321.72 1330.33 231.79 o 20 24 0 1249.19 889.37 208.07 o 22 24 0 539.88 160.55 197.58 o 1 25 0 384.34 717.29 94.33 o 3 25 0 567.16 1706.94 128.54 o 5 25 0 2994.50 3250.46 141.75 o 7 25 0 224.66 990.19 99.37 o 9 25 0 2315.25 2072.81 169.93 o 11 25 0 8703.58 6992.91 320.31 o 13 25 0 654.54 639.27 144.08 o 15 25 0 5618.57 4847.26 330.73 o 17 25 0 49.27 412.85 133.50 o 19 25 0 590.09 2909.53 318.30 o 21 25 0 563.31 435.05 163.27 o 23 25 0 1737.98 1705.25 447.49 o 0 26 0 2992.67 4074.47 233.91 o 2 26 0 44102.73 44787.85 716.38 o 4 26 0 767.97 474.55 81.18 o 6 26 0 19462.21 20293.28 460.97 o 8 26 0 4155.52 3463.84 223.20 o 10 26 0 79905.08 75023.35 1232.08 o 12 26 0 2247.49 1347.69 156.31 o 14 26 0 412.16 440.44 125.00 o 16 26 0 909.86 376.57 120.75 o 18 26 0 484.48 518.43 172.86 o 20 26 0 256.11 412.72 150.80 o 22 26 0 14227.49 12498.36 852.72 o 1 27 0 3540.32 2949.97 177.02 o 3 27 0 281.92 426.95 60.55 o 5 27 0 765.46 1707.82 130.21 o 7 27 0 2166.49 1899.29 133.94 o 9 27 0 1250.22 1593.48 149.96 o 11 27 0 208.92 386.66 97.99 o 13 27 0 1332.31 2316.85 228.52 o 15 27 0 2079.92 1547.00 195.40 o 17 27 0 6020.67 4263.54 465.05 o 19 27 0 863.12 841.82 224.59 o 21 27 0 362.41 33.47 129.16 o 0 28 0 1892.08 2695.78 242.03 o 2 28 0 2108.91 2477.28 149.66 o 4 28 0 125720.00 128542.95 1571.65 o 6 28 0 252.50 424.85 75.06 o 8 28 0 126404.29 123485.74 1847.82 o 10 28 0 1091.82 1160.64 160.42 o 12 28 0 83406.62 81305.21 1958.90 o 14 28 0 788.07 324.79 116.13 o 16 28 0 92446.70 96469.62 2249.83 o 18 28 0 65.22 29.78 119.74 o 20 28 0 25152.11 23545.06 996.85 o 22 28 0 389.56 485.18 319.70 o 1 29 0 4626.92 4629.54 228.16 o 3 29 0 1881.37 1349.00 101.81 o 5 29 0 27.79 46.30 56.45 o 7 29 0 8948.84 7637.93 323.99 o 9 29 0 1278.12 1969.30 223.57 o 11 29 0 4800.32 5498.02 341.60 o 13 29 0 926.99 638.33 139.02 o 15 29 0 319.05 433.85 164.95 o 17 29 0 138.89 1078.37 211.38 o 19 29 0 1054.48 1167.64 222.32 o 21 29 0 435.67 548.51 194.13 o 0 30 0 186.74 405.05 137.22 o 2 30 0 7924.02 9129.45 377.17 o 4 30 0 1631.32 1801.96 129.56 o 6 30 0 255319.19 244933.55 3166.36 o 8 30 0 1251.42 1906.94 239.69 o 10 30 0 97522.14 92088.98 1652.54 o 12 30 0 1253.77 840.53 155.69 o 14 30 0 8.48 356.58 126.09 o 16 30 0 172.51 940.99 172.74 o 18 30 0 29550.20 28160.57 1034.24 o 20 30 0 1731.03 953.49 201.65 o 1 31 0 157.61 158.13 74.99 o 3 31 0 1389.60 1315.27 119.65 o 5 31 0 4.54 532.71 104.57 o 7 31 0 961.29 1378.38 215.88 o 9 31 0 787.28 656.97 183.45 o 11 31 0 1264.96 1686.12 196.95 o 13 31 0 1167.01 1748.48 211.53 o 15 31 0 389.84 503.08 141.67 o 17 31 0 2761.48 4045.02 378.23 o 19 31 0 787.10 1327.48 245.53 o 21 31 0 360.99 873.87 566.14 o 0 32 0 419499.97 416771.72 6103.80 o 2 32 0 329.94 447.08 95.96 o 4 32 0 20684.03 19543.51 618.22 o 6 32 0 982.59 692.45 149.50 o 8 32 0 182088.97 175424.31 2831.22 o 10 32 0 27.44 438.81 123.94 o 12 32 0 20839.24 21252.24 724.92 o 14 32 0 1306.10 956.06 169.28 o 16 32 0 103042.18 102639.18 2165.47 o 18 32 0 0.83 305.67 176.52 o 20 32 0 20733.02 22057.21 1064.89 o 1 33 0 603.37 760.51 125.39 o 3 33 0 6589.57 5637.71 286.72 o 5 33 0 201.54 338.14 110.95 o 7 33 0 591.01 886.83 171.81 o 9 33 0 72.70 17.27 98.17 o 11 33 0 293.52 620.65 265.24 o 13 33 0 18.44 100.85 142.07 o 15 33 0 2012.30 2157.33 241.59 o 17 33 0 432.05 203.49 140.48 o 19 33 0 4014.40 3625.31 437.29 o 0 34 0 2786.03 2551.70 267.72 o 2 34 0 4124.86 5150.22 278.21 o 4 34 0 1053.65 1626.91 172.15 o 6 34 0 13841.19 14402.66 557.22 o 8 34 0 153.22 85.29 112.48 o 10 34 0 37549.14 32949.77 922.66 o 12 34 0 1113.17 1099.04 184.23 o 14 34 0 6140.64 8301.93 474.36 o 16 34 0 376.95 165.13 146.09 o 18 34 0 2569.06 2089.05 292.67 o 20 34 0 3.05 391.89 288.28 o 1 35 0 328.83 245.56 82.44 o 3 35 0 741.07 1768.27 169.78 o 5 35 0 2279.96 3553.44 275.50 o 7 35 0 1.10 220.17 117.57 o 9 35 0 454.74 277.82 123.36 o 11 35 0 59.05 136.80 129.25 o 13 35 0 288.15 364.19 119.85 o 15 35 0 438.56 675.94 186.89 o 17 35 0 501.04 1357.04 364.45 o 19 35 0 2018.03 2032.99 381.42 o 0 36 0 673.91 920.96 170.75 o 2 36 0 51.05 191.43 86.10 o 4 36 0 161412.81 160228.33 2436.12 o 6 36 0 92.14 159.36 101.45 o 8 36 0 17092.76 17336.15 645.40 o 10 36 0 72.45 216.90 107.65 o 12 36 0 36354.26 38860.23 1165.58 o 14 36 0 428.47 432.20 132.89 o 16 36 0 64210.91 66298.97 1712.16 o 18 36 0 1371.75 310.66 185.50 o 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